6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-3-[1-[[8-[2-[[13-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-13-oxotridecyl]-methylamino]ethoxy]-3,5-dimethyl-1-tricyclo[3.2.1.03,8]octanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C70H90N12O7S — CID 164864443

About 6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-3-[1-[[8-[2-[[13-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-13-oxotridecyl]-methylamino]ethoxy]-3,5-dimethyl-1-tricyclo[3.2.1.03,8]octanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-3-[1-[[8-[2-[[13-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-13-oxotridecyl]-methylamino]ethoxy]-3,5-dimethyl-1-tricyclo[3.2.1.03,8]octanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 164864443) has the molecular formula C70H90N12O7S and a molecular weight of 1243.63 g/mol. Its IUPAC name is 6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-3-[1-[[8-[2-[[13-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-13-oxotridecyl]-methylamino]ethoxy]-3,5-dimethyl-1-tricyclo[3.2.1.03,8]octanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-3-[1-[[8-[2-[[13-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-13-oxotridecyl]-methylamino]ethoxy]-3,5-dimethyl-1-tricyclo[3.2.1.03,8]octanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 164864443
• Molecular Formula: C70H90N12O7S
• Molecular Weight: 1243.63 g/mol
• Exact Mass: 1242.68
• IUPAC Name: 6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-3-[1-[[8-[2-[[13-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-13-oxotridecyl]-methylamino]ethoxy]-3,5-dimethyl-1-tricyclo[3.2.1.03,8]octanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: [H]/N=C1C(=C(C)\C(N)=N\c2nc3ccccc3s2)/CCCN/1c1ccc(-c2cnn(CC34CCC5(C)CC(C)(C3)C54OCCN(C)CCCCCCCCCCCCC(=O)N3CCC(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)c2C)c(C(=O)O)n1
• InChI: InChI=1S/C70H90N12O7S/c1-45(61(71)77-66-74-54-20-15-16-21-56(54)90-66)50-19-18-34-80(62(50)72)57-27-25-52(60(75-57)65(87)88)53-40-73-82(46(53)2)44-69-32-31-67(3)42-68(4,43-69)70(67,69)89-38-37-78(5)33-17-13-11-9-7-6-8-10-12-14-22-59(84)79-35-29-47(30-36-79)48-23-24-51-49(39-48)41-81(64(51)86)55-26-28-58(83)76-63(55)85/h15-16,20-21,23-25,27,39-40,47,55,72H,6-14,17-19,22,26,28-38,41-44H2,1-5H3,(H,87,88)(H2,71,74,77)(H,76,83,85)/b50-45-,72-62-
• InChIKey: GSQWTPHBQMHOFD-LRELIFAFSA-N
• XLogP: 11.89
• TPSA: 245.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.63
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-3-[1-[[8-[2-[[13-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-13-oxotridecyl]-methylamino]ethoxy]-3,5-dimethyl-1-tricyclo[3.2.1.03,8]octanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-3-[1-[[8-[2-[[13-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-13-oxotridecyl]-methylamino]ethoxy]-3,5-dimethyl-1-tricyclo[3.2.1.03,8]octanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 164864443) is 6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-3-[1-[[8-[2-[[13-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-13-oxotridecyl]-methylamino]ethoxy]-3,5-dimethyl-1-tricyclo[3.2.1.03,8]octanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-3-[1-[[8-[2-[[13-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-13-oxotridecyl]-methylamino]ethoxy]-3,5-dimethyl-1-tricyclo[3.2.1.03,8]octanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-3-[1-[[8-[2-[[13-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-13-oxotridecyl]-methylamino]ethoxy]-3,5-dimethyl-1-tricyclo[3.2.1.03,8]octanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is [H]/N=C1C(=C(C)\C(N)=N\c2nc3ccccc3s2)/CCCN/1c1ccc(-c2cnn(CC34CCC5(C)CC(C)(C3)C54OCCN(C)CCCCCCCCCCCCC(=O)N3CCC(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)c2C)c(C(=O)O)n1.

What is the InChIKey of 6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-3-[1-[[8-[2-[[13-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-13-oxotridecyl]-methylamino]ethoxy]-3,5-dimethyl-1-tricyclo[3.2.1.03,8]octanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is GSQWTPHBQMHOFD-LRELIFAFSA-N. The full InChI is InChI=1S/C70H90N12O7S/c1-45(61(71)77-66-74-54-20-15-16-21-56(54)90-66)50-19-18-34-80(62(50)72)57-27-25-52(60(75-57)65(87)88)53-40-73-82(46(53)2)44-69-32-31-67(3)42-68(4,43-69)70(67,69)89-38-37-78(5)33-17-13-11-9-7-6-8-10-12-14-22-59(84)79-35-29-47(30-36-79)48-23-24-51-49(39-48)41-81(64(51)86)55-26-28-58(83)76-63(55)85/h15-16,20-21,23-25,27,39-40,47,55,72H,6-14,17-19,22,26,28-38,41-44H2,1-5H3,(H,87,88)(H2,71,74,77)(H,76,83,85)/b50-45-,72-62-.

What are the key properties of 6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-3-[1-[[8-[2-[[13-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-13-oxotridecyl]-methylamino]ethoxy]-3,5-dimethyl-1-tricyclo[3.2.1.03,8]octanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-3-[1-[[8-[2-[[13-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-13-oxotridecyl]-methylamino]ethoxy]-3,5-dimethyl-1-tricyclo[3.2.1.03,8]octanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1243.63 g/mol, XLogP of 11.89, 26 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-3-[1-[[8-[2-[[13-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-13-oxotridecyl]-methylamino]ethoxy]-3,5-dimethyl-1-tricyclo[3.2.1.03,8]octanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 164864443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).